4-[(3,5-dimethoxyphenyl)methyl]-9-methoxy-7-quinolin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium

Systemtic Name: 4-[(3,5-dimethoxyphenyl)methyl]-9-methoxy-7-quinolin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Openeye Name: 4-[(3,5-dimethoxyphenyl)methyl]-9-methoxy-7-(3-quinolyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium CAS Name: 4-[(3,5-dimethoxyphenyl)methyl]-9-methoxy-7-(3-quinolinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium IUPAC Name: 4-[(3,5-dimethoxyphenyl)methyl]-9-methoxy-7-quinolin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Traditional Name: 4-(3,5-dimethoxybenzyl)-9-methoxy-7-(3-quinolyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Formula: C28H29N2O4+ MolecularWeight: 457.54086

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1)C[NH+]2CCOC3=C(C2)C=C(C=C3OC)C4=CC5=CC=CC=C5N=C4)OC

Isomeric SMILES

COC1=CC(=CC(=C1)C[NH+]2CCOC3=C(C2)C=C(C=C3OC)C4=CC5=CC=CC=C5N=C4)OC

InChI

InChI=1S/C28H28N2O4/c1-31-24-10-19(11-25(15-24)32-2)17-30-8-9-34-28-23(18-30)13-21(14-27(28)33-3)22-12-20-6-4-5-7-26(20)29-16-22/h4-7,10-16H,8-9,17-18H2,1-3H3/p+1